N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide

C23H34N2O6S — CID 148738666

IUPACN-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)CC1CCCCCOCCNC(=O)C1=O
InChIInChI=1S/C23H34N2O6S/c1-17(2)15-20(25-32(29,30)19-10-6-3-7-11-19)21(26)16-18-9-5-4-8-13-31-14-12-24-23(28)22(18)27/h3,6-7,10-11,17-18,20,25H,4-5,8-9,12-16H2,1-2H3,(H,24,28)
InChIKeyOCKIAPRWBIDCRH-UHFFFAOYSA-N
MW466.60 g/mol
LogP2.23
Rot. Bonds8

About N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide

N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide (PubChem CID 148738666) has the molecular formula C23H34N2O6S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
PubChem CID148738666
Molecular FormulaC23H34N2O6S
Molecular Weight466.60 g/mol
Exact Mass466.21
IUPAC NameN-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)CC1CCCCCOCCNC(=O)C1=O
InChIInChI=1S/C23H34N2O6S/c1-17(2)15-20(25-32(29,30)19-10-6-3-7-11-19)21(26)16-18-9-5-4-8-13-31-14-12-24-23(28)22(18)27/h3,6-7,10-11,17-18,20,25H,4-5,8-9,12-16H2,1-2H3,(H,24,28)
InChIKeyOCKIAPRWBIDCRH-UHFFFAOYSA-N
XLogP2.23
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
The IUPAC name of N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide (CID 148738666) is N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide is CC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)CC1CCCCCOCCNC(=O)C1=O.
What is the InChIKey of N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
The InChIKey is OCKIAPRWBIDCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O6S/c1-17(2)15-20(25-32(29,30)19-10-6-3-7-11-19)21(26)16-18-9-5-4-8-13-31-14-12-24-23(28)22(18)27/h3,6-7,10-11,17-18,20,25H,4-5,8-9,12-16H2,1-2H3,(H,24,28).
What are the key properties of N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide?
N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide has a molecular weight of 466.60 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5,6-dioxo-1-oxa-4-azacyclododec-7-yl)-5-methyl-2-oxohexan-3-yl]benzenesulfonamide is sourced from PubChem (CID 148738666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).